Synthetic approaches to 2-substituted 1-oxo- and 3-oxotetrahydroisoquinolines

2-Substituted homophthalimides 2a-c were reduced regioselectively with sodium borobydride to carbinol-lactam intermediates 3a-c , which were dehydrated, followed by hydrogenation, to give 1-oxo-tetrabydroisoquinolines or 3,4-dihydroisoquinolin-1(2H)ones 5a-c . The isomeric 3-oxo-tetrahydro-isoquinolines or 1,4-dihydroisoquinolin-3(2H)-ones 8a-i were obtained in satisfactory yields via heating 3-isochromanone ( 6 ) with the corresponding amines 7a-i in the presence of aluminum chloride.     

Chemical Constituents of Corydalis saxicola

Chemistry of Natural Compounds -     

“海水提镁”项目式教学设计与实践*

依托广西北海市丰富的海洋资源,创设了“在北海能否建提镁厂”的驱动性总任务,师生合议将任务规划为3个大问题和6个子任务。学生采用信息收集、分类、比较、推理、实验、系统分析等认知策略,最终以ppt的形式进行成果汇报,通过组间评价、核心问题讨论、决策性问题辩论等方式逐步落实项目目标。     

(CH3)2和(NH2)2基团修饰的齐聚苯乙炔分子电子输运性质研究

采用密度泛函理论和非平衡格林函数相结合的方法研究了S原子作为单、双端基的(CH₃)₂-OPE (齐聚苯乙炔)和(NH₂)₂-OPE分子在金电极间的电子输运性质. 通过第一性原理优化计算获得分子部分稳定结构, 再置于Au电极之间构成两极系统, 然后再优化整个两极系统获得稳定结构. 另外, 通过非平衡格林函数方法计算了两极系统的电子输运性质. 计算结果表明, 不同的修饰基团和桥接方式可以导致两极系统的开关效应、负微分电阻行为和整流行为等不同的电子输运性质. 通过计算不同偏压下的分子体系投影轨道电子分布、透射谱、态密度, 对这些新异的电输运性质出现的机理进行了解释.     

四原子分子中Majorana算子矩阵元的新计算公式

李代数方法在研究双原子分子、三原子分子振－转光谱及相关问题等方面已被证明是一种有效方法[‘－0,并被成功推广到多原子分子[’－门．构造代数哈密顿量是此方法的关键,这就要求选择合适的     

Ab initio calculations of the ionization spectrum of SO2

The ionization spectrum of sulfur dioxide has been successfully studied by using the symmetry-adapted-cluster configuration-interaction （SAC-CI） general-R and SD-R methods and the basis set correlation-consistent polarized valence triple-zeta （cc-pVTZ）. The SAC-CI general-R method reproduces the experimental spectrum well for both the main peaks and the satellite peaks of ionization spectrum of SO2. The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as X^2A1, A^2B2, B2A2, C^2B1,D^2A1, E^2B2 and F^2A1. Besides, the equilibrium structures and adiabatic ionization potentials （AIPs） of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method.     

Photo-detachment cross section of H- near two parallel interfaces

The photo-detachment cross section of H^- near two parallel elastic interfaces is derived and calculated by using the closed orbit theory. The photo-detachment cross section of H^- near two interfaces is shown to exhibit multi-periodic oscillations when the distance between the H^- and the interface is varied. Each peak in the Fourier transformed photo-detachment cross section corresponds to the length of a closed orbit, which is quite similar to the case of atomic spontaneous emissions in a dielectric slab. This study provides a new understanding of the photo=detachment process of H^- in the presence of interfaces.     

Quasi-classical trajectory study of the Ne + H2(+) → NeH(+) + H reaction based on global potential energy surface

Using the multireference configuration interaction method with a Davidson correction and a large orbital basis set (aug-cc-pVQZ), we obtain an energy grid that includes 32 038 points for the construction of a new analytical potential energy surface (APES) for the Ne + H(2)(+) → NeH(+) + H reaction. The APES is represented as a many-body expansion containing 142 parameters, which are fitted from 31?000 ab initio energies using an adaptive nonlinear least-squares algorithm. The geometric characteristics of the reported APES and the one presented here are also compared. On the basis of the APES we obtained, reaction cross sections are computed by means of quasi-classical trajectory (QCT) calculations and compared with the experimental and theoretical data in the literature.     

Dynamic mechanism of HIV replication inhibitor peptide encapsulated into carbon nanotubes

Biomolecules encapsulated in carbon nanotubes (CNTs) have attracted much interest and facilitated exciting opportunities for biological and biomedical applications of CNTs. Understanding the fundamental interaction and change in biomolecules during encapsulation is indispensable but remains a challenge for both theoretical and experimental investigations. This paper focuses on the interaction between HIV replication inhibitor peptide (HRIP) and CNTs in a neutral solution with molecular dynamics simulation. We observed that HRIP spontaneously inserts into the CNTs and oscillates around the center of the tube, where the non-covalent interaction is minimum. The effects of the diameters of the CNTs on HRIP were investigated. The optimal diameter of the CNT that can provide the most effective encapsulation and causes minimum conformational change in HRIP was found. The present results provide valuable insights in the understanding of nanoscale drug delivery using CNT-based devices.